2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid

C22H22N2O4 — CID 156580430

IUPAC2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid
SMILESCOC(CO)[C@@H](c1[nH]c2ccccc2c1CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O4/c1-28-19(12-25)21(16-11-23-17-8-4-2-7-14(16)17)22-15(10-20(26)27)13-6-3-5-9-18(13)24-22/h2-9,11,19,21,23-25H,10,12H2,1H3,(H,26,27)/t19?,21-/m0/s1
InChIKeyMQRYPXXPMWCWNO-QWAKEFERSA-N
MW378.43 g/mol
LogP3.42
Rot. Bonds7

About 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid

2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid (PubChem CID 156580430) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid
PubChem CID156580430
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid
SMILESCOC(CO)[C@@H](c1[nH]c2ccccc2c1CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O4/c1-28-19(12-25)21(16-11-23-17-8-4-2-7-14(16)17)22-15(10-20(26)27)13-6-3-5-9-18(13)24-22/h2-9,11,19,21,23-25H,10,12H2,1H3,(H,26,27)/t19?,21-/m0/s1
InChIKeyMQRYPXXPMWCWNO-QWAKEFERSA-N
XLogP3.42
TPSA98.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid (CID 156580430) is 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid is COC(CO)[C@@H](c1[nH]c2ccccc2c1CC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid?
The InChIKey is MQRYPXXPMWCWNO-QWAKEFERSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-19(12-25)21(16-11-23-17-8-4-2-7-14(16)17)22-15(10-20(26)27)13-6-3-5-9-18(13)24-22/h2-9,11,19,21,23-25H,10,12H2,1H3,(H,26,27)/t19?,21-/m0/s1.
What are the key properties of 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid?
2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 156580430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).